(2R)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-chlorophenyl)acetic acid

C13H13Cl2NO3 — CID 168506795

IUPAC(2R)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-chlorophenyl)acetic acid
SMILESO=C(O)[C@@H](c1ccccc1Cl)N1CC(CCl)CC1=O
InChIInChI=1S/C13H13Cl2NO3/c14-6-8-5-11(17)16(7-8)12(13(18)19)9-3-1-2-4-10(9)15/h1-4,8,12H,5-7H2,(H,18,19)/t8?,12-/m1/s1
InChIKeyPYEAGAIERRPOFN-LESKNEHBSA-N
MW302.16 g/mol
LogP2.55
Rot. Bonds4

About (2R)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-chlorophenyl)acetic acid

(2R)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-chlorophenyl)acetic acid (PubChem CID 168506795) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is (2R)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-chlorophenyl)acetic acid.

Molecular Properties

Compound Name(2R)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-chlorophenyl)acetic acid
PubChem CID168506795
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Name(2R)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-chlorophenyl)acetic acid
SMILESO=C(O)[C@@H](c1ccccc1Cl)N1CC(CCl)CC1=O
InChIInChI=1S/C13H13Cl2NO3/c14-6-8-5-11(17)16(7-8)12(13(18)19)9-3-1-2-4-10(9)15/h1-4,8,12H,5-7H2,(H,18,19)/t8?,12-/m1/s1
InChIKeyPYEAGAIERRPOFN-LESKNEHBSA-N
XLogP2.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-fluorophenyl)acetic acid
CID 168506703
2-(2-fluorophenyl)-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]acetic acid
CID 168661735
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid
CID 168658891
2-(2-fluorophenyl)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]acetic acid
CID 168669377
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid
CID 168666029
2-(4-chloro-2-oxopyrrolidin-1-yl)-2-(2-methylphenyl)acetic acid
CID 168687004
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-(2-bromophenyl)acetic acid
CID 168655650
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-cyclopentylacetic acid
CID 168506710
2-(2-chlorophenyl)-2-(2,5-dioxopyrrol-1-yl)acetic acid
CID 83332901
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(3-hydroxyphenyl)propanoic acid
CID 168506754
2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-(2-methylphenyl)acetic acid
CID 168695785
3-(2-chlorophenyl)-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid
CID 168707797

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-chlorophenyl)acetic acid?
The IUPAC name of (2R)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-chlorophenyl)acetic acid (CID 168506795) is (2R)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-chlorophenyl)acetic acid.
What is the SMILES notation for (2R)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-chlorophenyl)acetic acid?
The canonical SMILES for (2R)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-chlorophenyl)acetic acid is O=C(O)[C@@H](c1ccccc1Cl)N1CC(CCl)CC1=O.
What is the InChIKey of (2R)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-chlorophenyl)acetic acid?
The InChIKey is PYEAGAIERRPOFN-LESKNEHBSA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c14-6-8-5-11(17)16(7-8)12(13(18)19)9-3-1-2-4-10(9)15/h1-4,8,12H,5-7H2,(H,18,19)/t8?,12-/m1/s1.
What are the key properties of (2R)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-chlorophenyl)acetic acid?
(2R)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-chlorophenyl)acetic acid has a molecular weight of 302.16 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-chlorophenyl)acetic acid is sourced from PubChem (CID 168506795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).